MMsINC Database Search


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MMsINC code: MMs02819036

Type: Neutral
Formula: C₁₀H₁₁N₅O₃

SMILES:

O1C(C2OC2C1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H11N5O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(18-7)4(1-16)17-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6+,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4185 kcal/mol

Physical Properties
Molecular Weight: 249.23 g/mol	logS: -1.65924	SlogP: -0.8389	Reactive groups: 1

Topological Properties
Globularity: 0.0572535	Sterimol/B1: 2.44459	Sterimol/B2: 2.46286	Sterimol/B3: 4.38509
Sterimol/B4: 5.40603	Sterimol/L: 13.7807

Surface and Volume Properties
Accessible surface: 441.178	Positive charged surface: 327.143	Negative charged surface: 114.034	Volume: 210.5
Hydrophobic surface: 202.394	Hydrophilic surface: 238.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.